data_N9V # _chem_comp.id N9V _chem_comp.name "5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H40 N7 O19 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2019-06-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 879.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9V _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6OWE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal N9V C01 C1 C 0 1 N N N -12.927 -12.515 -58.478 12.434 -6.329 -0.094 C01 N9V 1 N9V C02 C2 C 0 1 N N N -12.472 -11.207 -57.973 11.530 -5.226 -0.650 C02 N9V 2 N9V C03 C3 C 0 1 N N S -13.492 -10.122 -57.949 11.309 -4.158 0.422 C03 N9V 3 N9V C04 C4 C 0 1 N N N -13.109 -9.049 -59.049 12.619 -3.480 0.733 C04 N9V 4 N9V C07 C5 C 0 1 N N N -14.854 -10.454 -58.402 10.323 -3.136 -0.083 C07 N9V 5 N9V C10 C6 C 0 1 N N N -17.246 -9.180 -59.576 8.717 -0.970 -0.194 C10 N9V 6 N9V C11 C7 C 0 1 N N N -16.632 -8.831 -60.912 8.173 0.281 0.498 C11 N9V 7 N9V C13 C8 C 0 1 N N N -17.575 -6.648 -61.559 6.625 2.097 0.006 C13 N9V 8 N9V C15 C9 C 0 1 N N N -17.413 -5.151 -61.705 5.715 2.757 -0.857 C15 N9V 9 N9V C16 C10 C 0 1 N N N -16.170 -4.661 -62.541 5.108 3.890 -0.457 C16 N9V 10 N9V C18 C11 C 0 1 N N N -16.898 -2.245 -62.839 3.618 5.664 -0.893 C18 N9V 11 N9V C20 C12 C 0 1 N N R -16.595 -0.726 -62.781 2.577 6.311 -1.770 C20 N9V 12 N9V C21 C13 C 0 1 N N N -17.359 0.077 -61.596 1.336 5.418 -1.832 C21 N9V 13 N9V C22 C14 C 0 1 N N N -18.841 0.106 -61.801 0.227 6.138 -2.602 C22 N9V 14 N9V C23 C15 C 0 1 N N N -17.072 -0.439 -60.191 1.684 4.109 -2.544 C23 N9V 15 N9V C24 C16 C 0 1 N N N -16.948 1.520 -61.571 0.855 5.114 -0.412 C24 N9V 16 N9V C34 C17 C 0 1 N N N -14.754 6.915 -63.202 -5.650 0.685 0.858 C34 N9V 17 N9V C35 C18 C 0 1 N N R -14.620 8.421 -63.204 -6.048 -0.427 -0.115 C35 N9V 18 N9V C36 C19 C 0 1 N N S -13.206 8.888 -62.718 -7.388 -1.064 0.316 C36 N9V 19 N9V C37 C20 C 0 1 N N R -13.489 9.126 -61.221 -7.211 -2.564 -0.007 C37 N9V 20 N9V C38 C21 C 0 1 N N R -14.850 9.751 -61.318 -5.786 -2.656 -0.595 C38 N9V 21 N9V C41 C22 C 0 1 Y N N -15.626 8.663 -59.053 -4.300 -4.033 0.910 C41 N9V 22 N9V C43 C23 C 0 1 Y N N -16.711 10.371 -58.214 -4.457 -5.999 0.009 C43 N9V 23 N9V C44 C24 C 0 1 Y N N -16.205 10.771 -59.502 -5.249 -5.125 -0.754 C44 N9V 24 N9V C46 C25 C 0 1 Y N N -17.091 12.811 -59.292 -5.827 -6.875 -2.127 C46 N9V 25 N9V C48 C26 C 0 1 Y N N -17.429 11.339 -57.523 -4.393 -7.348 -0.380 C48 N9V 26 N9V N12 N1 N 0 1 N N N -16.534 -7.408 -61.056 7.233 0.963 -0.395 N12 N9V 27 N9V N17 N2 N 0 1 N N N -15.911 -3.197 -62.484 4.226 4.530 -1.294 N17 N9V 28 N9V N40 N3 N 0 1 Y N N -15.553 9.703 -59.992 -5.133 -3.894 -0.160 N40 N9V 29 N9V N42 N4 N 0 1 Y N N -16.344 9.023 -57.945 -3.901 -5.268 1.005 N42 N9V 30 N9V N45 N5 N 0 1 Y N N -16.388 12.003 -60.059 -5.911 -5.602 -1.803 N45 N9V 31 N9V N47 N6 N 0 1 Y N N -17.625 12.560 -58.066 -5.091 -7.733 -1.444 N47 N9V 32 N9V N49 N7 N 0 1 N N N -17.978 11.113 -56.280 -3.621 -8.253 0.326 N49 N9V 33 N9V O05 O1 O 0 1 N N N -13.466 -7.867 -58.856 12.667 -2.502 1.651 O05 N9V 34 N9V O06 O2 O 0 1 N N N -12.538 -9.523 -60.001 13.626 -3.818 0.156 O06 N9V 35 N9V O08 O3 O 0 1 N N N -15.353 -11.398 -58.863 9.844 -3.252 -1.191 O08 N9V 36 N9V O14 O4 O 0 1 N N N -18.590 -7.242 -61.886 6.857 2.555 1.110 O14 N9V 37 N9V O19 O5 O 0 1 N N N -17.931 -2.650 -63.244 3.908 6.163 0.173 O19 N9V 38 N9V O25 O6 O 0 1 N N N -16.815 1.936 -62.839 -0.304 4.280 -0.470 O25 N9V 39 N9V O27 O7 O 0 1 N N N -17.426 3.917 -64.238 -1.458 4.921 1.681 O27 N9V 40 N9V O28 O8 O 0 1 N N N -14.987 3.234 -63.886 -0.115 2.784 1.684 O28 N9V 41 N9V O29 O9 O 0 1 N N N -16.404 4.173 -61.870 -2.404 2.961 0.404 O29 N9V 42 N9V O31 O10 O 0 1 N N N -17.468 6.363 -61.866 -3.468 2.154 2.546 O31 N9V 43 N9V O32 O11 O 0 1 N N N -16.042 5.616 -59.843 -4.764 3.828 1.171 O32 N9V 44 N9V O33 O12 O 0 1 N N N -14.845 6.433 -61.915 -4.473 1.338 0.379 O33 N9V 45 N9V O39 O13 O 0 1 N N N -15.556 8.943 -62.276 -5.092 -1.507 -0.062 O39 N9V 46 N9V O50 O14 O 0 1 N N N -12.656 10.182 -60.741 -8.179 -2.986 -0.970 O50 N9V 47 N9V O51 O15 O 0 1 N N N -12.726 9.973 -63.363 -8.470 -0.513 -0.438 O51 N9V 48 N9V O53 O16 O 0 1 N N N -11.166 11.175 -65.074 -10.794 0.630 -0.887 O53 N9V 49 N9V O54 O17 O 0 1 N N N -11.743 8.729 -65.338 -10.329 -0.600 1.268 O54 N9V 50 N9V O55 O18 O 0 1 N N N -10.212 9.506 -63.442 -9.173 1.619 0.931 O55 N9V 51 N9V O56 O19 O 0 1 N N N -15.217 -0.576 -62.704 2.221 7.584 -1.226 O56 N9V 52 N9V P26 P1 P 0 1 N N N -16.329 3.532 -63.270 -1.079 3.762 0.843 P26 N9V 53 N9V P30 P2 P 0 1 N N N -16.268 5.660 -61.314 -3.771 2.561 1.155 P30 N9V 54 N9V P52 P3 P 0 1 N N N -11.293 9.834 -64.443 -9.705 0.265 0.241 P52 N9V 55 N9V S09 S1 S 0 1 N N N -15.994 -9.024 -58.291 9.879 -1.813 0.909 S09 N9V 56 N9V H1 H1 H 0 1 N N N -12.092 -13.231 -58.448 13.393 -5.900 0.195 H1 N9V 57 N9V H2 H2 H 0 1 N N N -13.750 -12.885 -57.849 11.960 -6.781 0.778 H2 N9V 58 N9V H3 H3 H 0 1 N N N -13.279 -12.406 -59.514 12.591 -7.090 -0.858 H3 N9V 59 N9V H4 H4 H 0 1 N N N -12.111 -11.351 -56.944 12.004 -4.774 -1.522 H4 N9V 60 N9V H5 H5 H 0 1 N N N -11.640 -10.872 -58.610 10.571 -5.655 -0.940 H5 N9V 61 N9V H6 H6 H 0 1 N N N -13.516 -9.637 -56.962 10.918 -4.625 1.326 H6 N9V 62 N9V H7 H7 H 0 1 N N N -18.079 -8.494 -59.363 7.892 -1.641 -0.434 H7 N9V 63 N9V H8 H8 H 0 1 N N N -17.620 -10.214 -59.602 9.230 -0.683 -1.112 H8 N9V 64 N9V H9 H9 H 0 1 N N N -17.262 -9.235 -61.718 7.660 -0.006 1.416 H9 N9V 65 N9V H10 H10 H 0 1 N N N -15.627 -9.273 -60.976 8.998 0.952 0.737 H10 N9V 66 N9V H11 H11 H 0 1 N N N -18.111 -4.456 -61.261 5.509 2.351 -1.837 H11 N9V 67 N9V H12 H12 H 0 1 N N N -15.552 -5.338 -63.113 5.314 4.296 0.522 H12 N9V 68 N9V H13 H13 H 0 1 N N N -16.951 -0.291 -63.726 2.979 6.444 -2.774 H13 N9V 69 N9V H14 H14 H 0 1 N N N -19.315 0.659 -60.976 0.547 6.301 -3.632 H14 N9V 70 N9V H15 H15 H 0 1 N N N -19.069 0.604 -62.755 -0.676 5.528 -2.595 H15 N9V 71 N9V H16 H16 H 0 1 N N N -19.228 -0.923 -61.823 0.021 7.099 -2.130 H16 N9V 72 N9V H17 H17 H 0 1 N N N -17.630 0.162 -59.458 2.390 3.543 -1.937 H17 N9V 73 N9V H18 H18 H 0 1 N N N -17.385 -1.491 -60.116 0.777 3.522 -2.690 H18 N9V 74 N9V H19 H19 H 0 1 N N N -15.994 -0.361 -59.985 2.133 4.331 -3.512 H19 N9V 75 N9V H20 H20 H 0 1 N N N -15.990 1.626 -61.041 1.644 4.601 0.137 H20 N9V 76 N9V H21 H21 H 0 1 N N N -17.717 2.118 -61.061 0.606 6.046 0.095 H21 N9V 77 N9V H22 H22 H 0 1 N N N -15.661 6.633 -63.757 -6.461 1.409 0.934 H22 N9V 78 N9V H23 H23 H 0 1 N N N -13.873 6.474 -63.691 -5.453 0.256 1.840 H23 N9V 79 N9V H24 H24 H 0 1 N N N -14.801 8.812 -64.216 -6.124 -0.034 -1.129 H24 N9V 80 N9V H25 H25 H 0 1 N N N -12.516 8.036 -62.809 -7.553 -0.920 1.384 H25 N9V 81 N9V H26 H26 H 0 1 N N N -13.465 8.203 -60.623 -7.292 -3.162 0.901 H26 N9V 82 N9V H27 H27 H 0 1 N N N -14.765 10.792 -61.664 -5.821 -2.609 -1.684 H27 N9V 83 N9V H28 H28 H 0 1 N N N -15.170 7.694 -59.189 -4.009 -3.234 1.577 H28 N9V 84 N9V H29 H29 H 0 1 N N N -17.266 13.801 -59.687 -6.379 -7.231 -2.984 H29 N9V 85 N9V H30 H30 H 0 1 N N N -15.687 -6.951 -60.785 7.048 0.599 -1.274 H30 N9V 86 N9V H31 H31 H 0 1 N N N -15.012 -2.875 -62.186 4.041 4.165 -2.174 H31 N9V 87 N9V H32 H32 H 0 1 N N N -18.456 11.936 -55.971 -3.116 -7.960 1.100 H32 N9V 88 N9V H33 H33 H 0 1 N N N -18.625 10.353 -56.335 -3.586 -9.182 0.047 H33 N9V 89 N9V H34 H34 H 0 1 N N N -13.219 -7.335 -59.603 13.530 -2.098 1.817 H34 N9V 90 N9V H35 H35 H 0 1 N N N -15.040 3.339 -64.829 0.174 2.001 1.196 H35 N9V 91 N9V H36 H36 H 0 1 N N N -16.745 6.077 -59.400 -5.006 4.149 0.292 H36 N9V 92 N9V H37 H37 H 0 1 N N N -12.830 10.329 -59.819 -8.113 -3.921 -1.210 H37 N9V 93 N9V H38 H38 H 0 1 N N N -11.402 11.117 -65.992 -11.568 1.102 -0.549 H38 N9V 94 N9V H39 H39 H 0 1 N N N -9.962 8.594 -63.533 -8.751 2.234 0.316 H39 N9V 95 N9V H40 H40 H 0 1 N N N -15.000 0.348 -62.667 1.855 7.541 -0.332 H40 N9V 96 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal N9V O54 P52 DOUB N N 1 N9V O53 P52 SING N N 2 N9V P52 O55 SING N N 3 N9V P52 O51 SING N N 4 N9V O27 P26 DOUB N N 5 N9V O28 P26 SING N N 6 N9V O51 C36 SING N N 7 N9V P26 O25 SING N N 8 N9V P26 O29 SING N N 9 N9V O19 C18 DOUB N N 10 N9V C35 C34 SING N N 11 N9V C35 C36 SING N N 12 N9V C35 O39 SING N N 13 N9V C34 O33 SING N N 14 N9V O25 C24 SING N N 15 N9V C18 C20 SING N N 16 N9V C18 N17 SING N N 17 N9V C20 O56 SING N N 18 N9V C20 C21 SING N N 19 N9V C36 C37 SING N N 20 N9V C16 N17 SING N N 21 N9V C16 C15 DOUB N E 22 N9V O39 C38 SING N N 23 N9V O33 P30 SING N N 24 N9V O14 C13 DOUB N N 25 N9V O29 P30 SING N N 26 N9V O31 P30 DOUB N N 27 N9V C22 C21 SING N N 28 N9V C15 C13 SING N N 29 N9V C21 C24 SING N N 30 N9V C21 C23 SING N N 31 N9V C13 N12 SING N N 32 N9V C38 C37 SING N N 33 N9V C38 N40 SING N N 34 N9V P30 O32 SING N N 35 N9V C37 O50 SING N N 36 N9V N12 C11 SING N N 37 N9V C11 C10 SING N N 38 N9V N45 C44 DOUB Y N 39 N9V N45 C46 SING Y N 40 N9V O06 C04 DOUB N N 41 N9V N40 C44 SING Y N 42 N9V N40 C41 SING Y N 43 N9V C10 S09 SING N N 44 N9V C44 C43 SING Y N 45 N9V C46 N47 DOUB Y N 46 N9V C41 N42 DOUB Y N 47 N9V C04 O05 SING N N 48 N9V C04 C03 SING N N 49 N9V O08 C07 DOUB N N 50 N9V C01 C02 SING N N 51 N9V C07 S09 SING N N 52 N9V C07 C03 SING N N 53 N9V C43 N42 SING Y N 54 N9V C43 C48 DOUB Y N 55 N9V N47 C48 SING Y N 56 N9V C02 C03 SING N N 57 N9V C48 N49 SING N N 58 N9V C01 H1 SING N N 59 N9V C01 H2 SING N N 60 N9V C01 H3 SING N N 61 N9V C02 H4 SING N N 62 N9V C02 H5 SING N N 63 N9V C03 H6 SING N N 64 N9V C10 H7 SING N N 65 N9V C10 H8 SING N N 66 N9V C11 H9 SING N N 67 N9V C11 H10 SING N N 68 N9V C15 H11 SING N N 69 N9V C16 H12 SING N N 70 N9V C20 H13 SING N N 71 N9V C22 H14 SING N N 72 N9V C22 H15 SING N N 73 N9V C22 H16 SING N N 74 N9V C23 H17 SING N N 75 N9V C23 H18 SING N N 76 N9V C23 H19 SING N N 77 N9V C24 H20 SING N N 78 N9V C24 H21 SING N N 79 N9V C34 H22 SING N N 80 N9V C34 H23 SING N N 81 N9V C35 H24 SING N N 82 N9V C36 H25 SING N N 83 N9V C37 H26 SING N N 84 N9V C38 H27 SING N N 85 N9V C41 H28 SING N N 86 N9V C46 H29 SING N N 87 N9V N12 H30 SING N N 88 N9V N17 H31 SING N N 89 N9V N49 H32 SING N N 90 N9V N49 H33 SING N N 91 N9V O05 H34 SING N N 92 N9V O28 H35 SING N N 93 N9V O32 H36 SING N N 94 N9V O50 H37 SING N N 95 N9V O53 H38 SING N N 96 N9V O55 H39 SING N N 97 N9V O56 H40 SING N N 98 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor N9V SMILES ACDLabs 12.01 "CCC(C(O)=O)C(SCCNC([C@H]=CNC(C(O)C(COP(=O)(O)OP(=O)(O)OCC3C(C(O)C(n2cnc1c(N)ncnc12)O3)OP(O)(=O)O)(C)C)=O)=O)=O" N9V InChI InChI 1.03 "InChI=1S/C26H40N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h5-6,11-14,17-19,23,35-36H,4,7-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b6-5+/t13-,14+,17+,18+,19-,23+/m0/s1" N9V InChIKey InChI 1.03 FBYIVOIRCUIQPJ-YWIQEZFGSA-N N9V SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C(O)=O)C(=O)SCCNC(=O)/C=C/NC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" N9V SMILES CACTVS 3.385 "CC[CH](C(O)=O)C(=O)SCCNC(=O)C=CNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" N9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C(=O)O)C(=O)SCCNC(=O)/C=C/NC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" N9V SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)O)C(=O)SCCNC(=O)C=CNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier N9V "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)" N9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[2-[[(~{E})-3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]prop-2-enoyl]amino]ethylsulfanylcarbonyl]butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N9V "Create component" 2019-05-10 RCSB N9V "Initial release" 2019-06-26 RCSB ##